HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Tomelukast
TOMELUKAST · S-1414 · LY 171883 · LY-171,833 · LY 171883 ISO 9001：2015 REACH · 5-[4-4-ACETYL-3-HYDROXY-2-PROPYLPHENOXYBUTYL]-1H-TETRAZOLE · 5-[4-(1-ACETYL-2-HYDROXY-3-PROPYLPHENOXY)BUTYL]-1H-TETRAZOLE · 2’-hydroxy-3’-propyl-4-(4-(1h-tetrazol-5-yl)butoxy)-acetophenon
Identifikatoren & physikalische Daten
| CAS No. | 88107-10-2 |
|---|---|
| Summenformel | C16H22N4O3 |
| Durchschnittliche Molmasse | 318,37 g/mol |
| Monoisotopische Masse | 318,16919058 g/mol |
| SMILES | CCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O |
| InChIKey | MWYHLEQJTQJHSS-UHFFFAOYSA-N |
| PubChem CID | 3969 |
| ChEMBL | CHEMBL162358 |
| ChEBI | CHEBI:75310 |
| EC No. | 635-828-7 |
| DTXSID | DTXSID7020344 |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 101 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 9 |
| Schwere Atome | 23 |
| Formalladung | 0 |
| Komplexität | 369 |
| LogP (Verteilungskoeffizient) | 3.82 |
| Collision Cross Section | 177.6 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID7020344] |
| Schmelzpunkt | 117-119℃ |
| Siedepunkt | 553.0±60.0 °C(Predicted) |
| Dichte | 1.220±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Store at +4°C |
| Löslichkeit | Soluble in DMSO (up to 30 mg/ml) or in Ethanol (up to 15 mg/ml), |
| Aggregatzustand | White solid. |
| pKa (Säurekonstante) | 5.02±0.10(Predicted) |
| Farbe | White |
| Stabilität | Stable for 2 years as supplied. Solutions in DMSO or ethanol may be stored at -20°C for up to 3 months |
| CAS Datenbank | 88107-10-2 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| RTECS-Nr. | KM5780800 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36 |
Anwendungen & Verwendung
Verwenden
LY 171883 is a selective leukotriene D4 antagonist.